Molecule card · MolClass #27912
14742203
14742203: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14742203Antifungal Pump Inhibitors · compound_name14742203Mitochondrial Fusion · compound_name
- MolClass ID
- 27912
- InChIKey
- MTGUYKMVEUMQQY-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)C1=CC(=NCCN1)c2ccccc2
- Standard InChI
- InChI=1S/C12H11F3N2/c13-12(14,15)11-8-10(16-6-7-17-11)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2
- Stored Murcko scaffold
- N1=C(C=CNCC1)c2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.799
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 14742203
Mitochondrial Fusion
Dataset #19 · 14742203